3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide

C15H22N2O3S — CID 64865462

IUPAC3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NC1C2CCOC2C1(C)C
InChIInChI=1S/C15H22N2O3S/c1-9-4-5-10(21(16,18)19)8-12(9)17-13-11-6-7-20-14(11)15(13,2)3/h4-5,8,11,13-14,17H,6-7H2,1-3H3,(H2,16,18,19)
InChIKeyPNGDHNZCEGEYPP-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.87
Rot. Bonds3

About 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide

3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide (PubChem CID 64865462) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide
PubChem CID64865462
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NC1C2CCOC2C1(C)C
InChIInChI=1S/C15H22N2O3S/c1-9-4-5-10(21(16,18)19)8-12(9)17-13-11-6-7-20-14(11)15(13,2)3/h4-5,8,11,13-14,17H,6-7H2,1-3H3,(H2,16,18,19)
InChIKeyPNGDHNZCEGEYPP-UHFFFAOYSA-N
XLogP1.87
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-(5-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862653
N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863124
N-(2,5-dibromophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863321
7,7-dimethyl-N-(4-methylphenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64870061
N-(4-fluoro-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64862761
N-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863699
N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863597
N-(2-methoxy-5-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64872051
4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide
CID 54981628
3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide
CID 43744289
3-[(3,5-dimethylcyclohexyl)amino]-4-methylbenzenesulfonamide
CID 64753179
N-(2-methoxyphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64870455

Frequently Asked Questions

What is the IUPAC name of 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide?
The IUPAC name of 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide (CID 64865462) is 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1NC1C2CCOC2C1(C)C.
What is the InChIKey of 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide?
The InChIKey is PNGDHNZCEGEYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-9-4-5-10(21(16,18)19)8-12(9)17-13-11-6-7-20-14(11)15(13,2)3/h4-5,8,11,13-14,17H,6-7H2,1-3H3,(H2,16,18,19).
What are the key properties of 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide?
3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide has a molecular weight of 310.42 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 64865462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).